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CAS 22868-31-1 2-(3-CHLOROPHENYL)BENZO[D]THIAZOLE molecular structure lightbox
CAS RN: 22868-31-1

2-(3-CHLOROPHENYL)BENZO[D]THIAZOLE

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250626 1g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS22868-31-1
  • Purity/Analytical Methods: >99.0%
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22868-31-1 / 2-(3-chlorophenyl)-1,3-benzothiazole

Standard CAS: 22868-31-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
22868-31-1
Multi CAS
No
Molecular Formula
C13H8ClNS
Molecular Weight
245.730000
Exact Mass
245.006598
SMILES
C1=CC=C2C(=C1)N=C(S2)C3=CC(=CC=C3)Cl
InChI
InChI=1S/C13H8ClNS/c14-10-5-3-4-9(8-10)13-15-11-6-1-2-7-12(11)16-13/h1-8H
InChIKey
ZWOUFZHDORMXJW-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
15
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
70.07
TPSA
12.89

LogP / Solubility

WLOGP
4.62
MLOGP
4.07
XLogP3
4.9
Consensus LogP
4.53
Log S (ESOL)
-4.9
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.91
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.21
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-0.94

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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